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International Journal of Photoenergy
Volume 2012, Article ID 203529, 7 pages
Research Article

The Synthetic Effects of Iron with Sulfur and Fluorine on Photoabsorption and Photocatalytic Performance in Codoped

School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, China

Received 10 August 2011; Accepted 8 September 2011

Academic Editor: Jiaguo Yu

Copyright © 2012 Xiaohua Li et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


The structural and electronic properties of iron-fluorine (Fe-F) and iron-sulfur (Fe-S) codoped anatase TiO2 are investigated by first-principles based on density functional theory. Our results show that the formation energy of codoped system is lower than that of single-element doping, which indicates the synergic effect of codoping on the stability of the structure. Codopants introduced impurity gap states resulting in the electron transition energy reduction and thus the visible light absorption observed in the samples. It is concluded that Fe-S should be a better codoping pair because Fe-S codoping introduces extended impurity states resulting in stronger visible light absorption than that of Fe-F codoped compounds. This work gives understanding to the recent experiment and provides the evidence of choosing the more effective co-dopants in TiO2.